============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 3.889 -3.156 3.473 -99.200 -91.000 TRP 4 1.040 2.914 -0.601 -2.918 -99.200 -91.000 TRP6 4 1.020 4.937 -1.028 -1.805 -99.200 -91.000 HIS 7 0.900 3.690 2.476 2.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx2A7 ILE 1 HA -0.01 0.03 0.19 -0.75 4.18 3.63 2dx2A7 ILE 1 HB 0.17 -0.18 -0.02 -0.04 1.89 1.81 2dx2A7 ILE 1 HG12 -0.33 0.05 0.02 -0.04 1.49 1.19 2dx2A7 ILE 1 HG13 -0.39 0.06 0.04 -0.04 1.21 0.89 2dx2A7 ILE 1 HG23 0.00 0.01 0.08 -0.04 0.93 0.99 2dx2A7 ILE 1 HD13 -1.30 -0.01 0.01 -0.04 0.88 -0.47 2dx2A7 ASN 2 H 0.09 0.16 0.12 -0.55 8.53 8.35 2dx2A7 ASN 2 HA 0.09 0.13 0.38 -0.75 4.76 4.61 2dx2A7 ASN 2 HB2 0.08 0.06 0.08 -0.04 2.88 3.05 2dx2A7 ASN 2 HB3 0.07 0.03 0.16 -0.04 2.79 3.00 2dx2A7 ASN 2 HD21 0.13 0.01 -0.06 -0.04 7.03 7.06 2dx2A7 ASN 2 HD22 0.10 0.03 -0.12 -0.04 7.74 7.71 2dx2A7 TYR 3 H 0.31 0.09 -0.14 -0.55 8.29 8.00 2dx2A7 TYR 3 HA 0.11 0.13 0.45 -0.75 4.56 4.49 2dx2A7 TYR 3 HB2 0.13 0.03 0.07 -0.04 3.06 3.25 2dx2A7 TYR 3 HB3 0.22 -0.02 0.04 -0.04 2.98 3.17 2dx2A7 TYR 3 HD2 0.36 0.01 -0.06 -0.04 7.15 7.41 2dx2A7 TYR 3 HE2 0.22 0.03 -0.05 -0.04 6.85 7.01 2dx2A7 TRP 4 H 0.43 0.21 -0.63 -0.55 7.97 7.43 2dx2A7 TRP 4 HA -0.15 0.01 0.32 -0.75 4.62 4.04 2dx2A7 TRP 4 HB2 0.03 0.19 0.13 -0.04 3.23 3.55 2dx2A7 TRP 4 HB3 -0.01 0.02 -0.06 -0.04 3.23 3.15 2dx2A7 TRP 4 HD1 0.01 0.02 -0.03 -0.04 7.22 7.17 2dx2A7 TRP 4 HE1 -0.01 0.00 -0.01 -0.04 10.20 10.15 2dx2A7 TRP 4 HE3 0.20 -0.13 -0.17 -0.04 7.59 7.45 2dx2A7 TRP 4 HZ2 -0.03 0.01 -0.01 -0.04 7.44 7.37 2dx2A7 TRP 4 HZ3 0.33 -0.02 -0.06 -0.04 7.13 7.34 2dx2A7 TRP 4 HH2 0.01 -0.00 -0.02 -0.04 7.19 7.14 2dx2A7 LEU 5 H 0.09 0.40 -0.71 -0.55 8.37 7.61 2dx2A7 LEU 5 HA 0.01 0.01 0.36 -0.75 4.35 3.97 2dx2A7 LEU 5 HB2 0.02 0.26 0.17 -0.04 1.64 2.05 2dx2A7 LEU 5 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 2dx2A7 LEU 5 HG 0.03 -0.06 0.07 -0.04 1.64 1.64 2dx2A7 LEU 5 HD13 0.09 0.01 0.03 -0.04 0.93 1.01 2dx2A7 LEU 5 HD23 0.04 -0.02 0.07 -0.04 0.89 0.93 2dx2A7 ALA 6 H -0.28 0.63 -0.46 -0.55 8.40 7.74 2dx2A7 ALA 6 HA -0.24 0.07 0.54 -0.75 4.34 3.95 2dx2A7 ALA 6 HB3 -0.49 0.04 0.08 -0.04 1.41 1.01 2dx2A7 HIS 7 H -0.35 0.70 -0.28 -0.55 8.41 7.94 2dx2A7 HIS 7 HA -0.29 0.16 0.87 -0.75 4.63 4.61 2dx2A7 HIS 7 HB2 -1.14 0.04 0.09 -0.04 3.26 2.22 2dx2A7 HIS 7 HB3 -0.60 -0.06 0.16 -0.04 3.20 2.67 2dx2A7 HIS 7 HD2 -1.02 0.00 -0.11 -0.04 6.97 5.80 2dx2A7 HIS 7 HE1 -0.14 -0.01 -0.04 -0.04 7.75 7.52 2dx2A7 ALA 8 H -0.15 0.24 -0.35 -0.55 8.40 7.60 2dx2A7 ALA 8 HA -0.01 0.04 0.29 -0.75 4.34 3.91 2dx2A7 ALA 8 HB3 -0.03 0.05 0.11 -0.04 1.41 1.51 2dx2A7 LYS 9 H -0.06 0.13 -0.05 -0.55 8.42 7.89 2dx2A7 LYS 9 HA -0.02 0.05 0.26 -0.75 4.32 3.85 2dx2A7 LYS 9 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.78 2dx2A7 LYS 9 HB3 -0.04 0.05 -0.08 -0.04 1.79 1.68 2dx2A7 LYS 9 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.41 2dx2A7 LYS 9 HG3 -0.03 -0.00 0.02 -0.04 1.46 1.41 2dx2A7 LYS 9 HD2 -0.02 0.05 0.00 -0.04 1.69 1.68 2dx2A7 LYS 9 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 2dx2A7 LYS 9 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2dx2A7 LYS 9 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2dx2A7 ALA 10 H -0.08 -0.07 -0.70 -0.55 8.40 7.01 2dx2A7 ALA 10 HA -0.04 -0.06 0.30 -0.75 4.34 3.79 2dx2A7 ALA 10 HB3 -0.08 -0.06 0.09 -0.04 1.41 1.32 2dx2A7 GLY 11 H -0.06 0.54 0.00 -0.55 8.43 8.37 2dx2A7 GLY 11 HA2 0.01 0.16 0.75 -0.51 4.01 4.43 2dx2A7 GLY 11 HA3 0.04 -0.08 0.17 -0.51 4.01 3.63